Compound Detail

CHEMBL1643899

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Fc1cccc(CN[C@H]2C3C4CC5C6C4CC3C6C52)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1643899
Phase	Preclinical
Structure Type	MOL
InChI Key	JDFBBZLNLYXHDC-CAUKCHDASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

269.4

MW (Da)

3.06

ALogP

HBA

HBD

12.0

PSA (Å²)

0.89

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 12 meas. best 7.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	7.72	7.72	19.0	2
Sigma non-opioid intracellular receptor 1 CHEMBL3602	Ki	6.7	6.7	198.0	2
Histamine H2 receptor CHEMBL1941	Ki	5.67	5.67	2148.0	2
Sodium-dependent dopamine transporter CHEMBL238	Ki	5.46	5.46	3443.0	2
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	5.23	5.23	5883.0	2
D(3) dopamine receptor CHEMBL234	Ki	5.14	5.14	7155.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	19.0	nM	7.72	Displacement of [3H]-ditolyl guanidine from sigma 2 receptor in rat PC12 cells	21146989
Unchecked	Ki	=	19.0	nM	7.72	Displacement of [3H]-DTG from sigma-2 receptor in rat PC12 cells	23981939
Sigma non-opioid intracellular receptor 1	Ki	=	198.0	nM	6.7	Displacement of (+)-[3H]pentazocine from sigma 1 receptor in rat PC12 cells	21146989
Sigma non-opioid intracellular receptor 1	Ki	=	198.0	nM	6.7	Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenat...	23981939
Histamine H2 receptor	Ki	=	2148.0	nM	5.67	Inhibition of H2 receptor	21146989
Histamine H2 receptor	Ki	=	2148.0	nM	5.67	Inhibition of histamine H2 receptor (unknown origin) by PDSP assay	23981939
Sodium-dependent dopamine transporter	Ki	=	3443.0	nM	5.46	Displacement of [3H]WIN-35428 form human DAT expressed in HEK cell membranes	21146989
Sodium-dependent dopamine transporter	Ki	=	3443.0	nM	5.46	Displacement of [3H]-WIN-35,428 from human DAT expressed in HEK cell membranes	23981939
Sodium-dependent noradrenaline transporter	Ki	=	5883.0	nM	5.23	Displacement of [3H]nisoxetine from human NET expressed in HEK cells	21146989
Sodium-dependent noradrenaline transporter	Ki	=	5883.0	nM	5.23	Displacement of [3H]-nisoxetine from human NET expressed in HEK cell membranes	23981939
D(3) dopamine receptor	Ki	=	7155.0	nM	5.14	Inhibition of dopamine D3 receptor	21146989
D(3) dopamine receptor	Ki	=	7155.0	nM	5.14	Inhibition of dopamine D3 receptor (unknown origin) by PDSP assay	23981939

PubMed	DOI	Target Context	# Activities
23981939	10.1016/j.bmc.2013.07.045	Unchecked	4
21146989	10.1016/j.bmcl.2010.11.075	Unchecked	3
21146989	10.1016/j.bmcl.2010.11.075	Alpha-1D adrenergic receptor	1
23981939	10.1016/j.bmc.2013.07.045	Muscarinic acetylcholine receptor M2	1
21146989	10.1016/j.bmcl.2010.11.075	D(4) dopamine receptor	1
21146989	10.1016/j.bmcl.2010.11.075	D(2) dopamine receptor	1
21146989	10.1016/j.bmcl.2010.11.075	D(1A) dopamine receptor	1
21146989	10.1016/j.bmcl.2010.11.075	Beta-3 adrenergic receptor	1
21146989	10.1016/j.bmcl.2010.11.075	Beta-2 adrenergic receptor	1
21146989	10.1016/j.bmcl.2010.11.075	Beta-1 adrenergic receptor	1
21146989	10.1016/j.bmcl.2010.11.075	Alpha-2C adrenergic receptor	1
21146989	10.1016/j.bmcl.2010.11.075	Alpha-2A adrenergic receptor	1
21146989	10.1016/j.bmcl.2010.11.075	Alpha-1B adrenergic receptor	1
21146989	10.1016/j.bmcl.2010.11.075	Alpha-1A adrenergic receptor	1
21146989	10.1016/j.bmcl.2010.11.075	Alpha-2B adrenergic receptor	1
21146989	10.1016/j.bmcl.2010.11.075	Sodium-dependent serotonin transporter	1
21146989	10.1016/j.bmcl.2010.11.075	D(3) dopamine receptor	1
21146989	10.1016/j.bmcl.2010.11.075	Sodium-dependent noradrenaline transporter	1
21146989	10.1016/j.bmcl.2010.11.075	Sodium-dependent dopamine transporter	1
21146989	10.1016/j.bmcl.2010.11.075	Histamine H2 receptor	1

Data from ChEMBL 36 via Core Engine